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Rb2InCuH6

Alexandria ALEX

Alex-ID: agm007403762 · Space group: Fmm2 (#42)

Basic Information

Formula
Rb2InCuH6
Alex-ID
agm007403762
Elements
4
Sites
10
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
164.44
ų
Cell a
6.7294
Å
Cell b
5.6310
Å
Cell c
6.4145
Å
α angle
67.57
°
β angle
50.66
°
γ angle
61.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InCuH6
Rb
2.00 · 20.0%
In
1.00 · 10.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.0609
eV/atom
Corrected total energy
-28.9119
eV
Raw total energy
-28.9119
eV

Electronic Structure

Indirect band gap
1.3553
eV
Direct band gap
1.6168
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

RbInH2 RbH7 RbCuH2 In

Computed at

2024-02-08 02:14:06

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007403762).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007403762
data_agm007403762
_cell_length_a     6.72940
_cell_length_b     5.63101
_cell_length_c     6.41449
_cell_angle_alpha  67.56522
_cell_angle_beta   50.66429
_cell_angle_gamma  61.77049
_cell_volume       164.44014
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.22200 0.27800 0.22200 1.00000
  Rb2 Rb 0.72200 0.77800 0.72200 1.00000
  In1 In 0.97375 0.02625 0.97375 1.00000
  Cu1 Cu 0.44226 0.55774 0.44226 1.00000
  H1 H 0.22301 0.18053 0.81947 1.00000
  H2 H 0.28653 0.71347 0.28653 1.00000
  H3 H 0.81947 0.77699 0.22301 1.00000
  H4 H 0.30700 0.69300 0.70947 1.00000
  H5 H 0.80080 0.19920 0.80080 1.00000
  H6 H 0.70947 0.29053 0.30700 1.00000
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